SCS-C005913

bisoxazolidinone derivative

Pathway: Alkaloids

Chemical Structure

Structure of bisoxazolidinone derivative

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aplysina sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Verongiida Family Aplysinidae Genus Aplysina Species NA

South China Sea · 20–38 m · 8°39,9 N, 111°41,6 E

DOI: 10.1177/1934578x1000500307 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

436.1 Da

Threshold ≤ 500

ALogP

2.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12Br2N2O5

Molecular Weight:

436.0560 Da

SMILES:

O=C1NC[C@H](COc2c(Br)cc([C@@H]3CNC(=O)O3)cc2Br)O1

InChIKey:

                        ZAXCQPPMIUFZFV-XCBNKYQSSA-N
                        
                    

InChI:

InChI=1S/C13H12Br2N2O5/c14-8-1-6(10-4-17-13(19)22-10)2-9(15)11(8)20-5-7-3-16-12(18)21-7/h1-2,7,10H,3-5H2,(H,16,18)(H,17,19)/t7-,10+/m1/s1

Calculated Properties

ALogP:

2.480 lipophilicity

TPSA:

85.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005913

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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